[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate

C23H26O4 — CID 102594717

IUPAC[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate
SMILESC/C1=C/CC[C@@](C)(OC(=O)c2ccccc2)[C@@H]2O[C@H](C1)[C@H]1CC(=O)C=C[C@H]12
InChIInChI=1S/C23H26O4/c1-15-7-6-12-23(2,27-22(25)16-8-4-3-5-9-16)21-18-11-10-17(24)14-19(18)20(13-15)26-21/h3-5,7-11,18-21H,6,12-14H2,1-2H3/b15-7-/t18-,19+,20-,21-,23-/m1/s1
InChIKeyUGERXKMABDKRFX-MFYXNUMDSA-N
MW366.46 g/mol
LogP4.26
Rot. Bonds2

About [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate

[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate (PubChem CID 102594717) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate
PubChem CID102594717
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate
SMILESC/C1=C/CC[C@@](C)(OC(=O)c2ccccc2)[C@@H]2O[C@H](C1)[C@H]1CC(=O)C=C[C@H]12
InChIInChI=1S/C23H26O4/c1-15-7-6-12-23(2,27-22(25)16-8-4-3-5-9-16)21-18-11-10-17(24)14-19(18)20(13-15)26-21/h3-5,7-11,18-21H,6,12-14H2,1-2H3/b15-7-/t18-,19+,20-,21-,23-/m1/s1
InChIKeyUGERXKMABDKRFX-MFYXNUMDSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate with MolForge

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Related Compounds

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CID 135023732
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
CID 11408058
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
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CID 70476402
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CID 10512299
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 154730802
methyl (1R,2S,3R,4R,7R,8R,10Z,14R)-6,10,14-trimethyl-4-phenylmethoxy-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-diene-3-carboxylate
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CID 167697090

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate?
The IUPAC name of [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate (CID 102594717) is [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate.
What is the SMILES notation for [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate?
The canonical SMILES for [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate is C/C1=C/CC[C@@](C)(OC(=O)c2ccccc2)[C@@H]2O[C@H](C1)[C@H]1CC(=O)C=C[C@H]12.
What is the InChIKey of [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate?
The InChIKey is UGERXKMABDKRFX-MFYXNUMDSA-N. The full InChI is InChI=1S/C23H26O4/c1-15-7-6-12-23(2,27-22(25)16-8-4-3-5-9-16)21-18-11-10-17(24)14-19(18)20(13-15)26-21/h3-5,7-11,18-21H,6,12-14H2,1-2H3/b15-7-/t18-,19+,20-,21-,23-/m1/s1.
What are the key properties of [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate?
[(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate has a molecular weight of 366.46 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7R,8R,9R,12Z)-9,13-dimethyl-4-oxo-15-oxatricyclo[6.6.1.02,7]pentadeca-5,12-dien-9-yl] benzoate is sourced from PubChem (CID 102594717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).